3-{1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 372888
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1C(c2nonc2C)CCC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C20H31N5O3S/c1-3-4-11-25-17(12-21-20(25)29(26,27)14-16-7-5-8-16)13-24-10-6-9-18(24)19-15(2)22-28-23-19/h12,16,18H,3-11,13-14H2,1-2H3
• InChIKey: YYLFUVPPOHFZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole
• 别名: 3-[1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-pyrrolidinyl]-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2873914
• LogD (pH = 7.4): 2.3092704
• Log P: 2.3095567
• 摩尔折射率: 112.479 cm^3
• 极化性: 43.58511 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.33
• LOG S: -1.94
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 7